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BioLiP

PDB CCD ID: WJJ
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Br N O
InChI: InChI=1S/C10H12BrNO/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m1/s1
InChIKey: VNVHVVCGGLSQIF-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Cc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7C[C@@H](Cc1ccc(cc1)Br)C(=O)N
CACTVS 3.385C[CH](Cc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7CC(Cc1ccc(cc1)Br)C(=O)N
ACDLabs 12.01c1cc(ccc1CC(C)C(N)=O)Br
Name:(2R)-3-(4-bromophenyl)-2-methylpropanamide
ZINC: ZINC000096487410
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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